4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene

C11H11FO — CID 167381007

IUPAC4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene
SMILESCC1=C(F)C=CC2C3C=CC(O3)C12
InChIInChI=1S/C11H11FO/c1-6-8(12)3-2-7-9-4-5-10(13-9)11(6)7/h2-5,7,9-11H,1H3
InChIKeyGOBQDMUKVDXCEE-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.37
Rot. Bonds

About 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene

4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene (PubChem CID 167381007) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene.

Molecular Properties

Compound Name4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene
PubChem CID167381007
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene
SMILESCC1=C(F)C=CC2C3C=CC(O3)C12
InChIInChI=1S/C11H11FO/c1-6-8(12)3-2-7-9-4-5-10(13-9)11(6)7/h2-5,7,9-11H,1H3
InChIKeyGOBQDMUKVDXCEE-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11-Oxatricyclo[6.2.1.02,7]undeca-2,5,9-triene
CID 134977567
4a,5a,9a,9b-Tetrahydrodibenzofuran
CID 153874
1,2,4a,5a,9a,9b-Hexahydrodibenzofuran
CID 53819384
5-(1,1,1,2-Tetrafluoropropan-2-yl)-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59024486
2-Fluoro-2,3,3a,7a-tetrahydro-1-benzofuran
CID 68995221
6-Fluoro-4-methylidene-2,3,4a,8a-tetrahydrochromene
CID 70305231
7-Fluoro-4-methyl-2,3,7,7a-tetrahydro-1-benzofuran
CID 134238646
5-Methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 156577375
2-(Trifluoromethyl)-4a,5a,9a,9b-tetrahydrodibenzofuran
CID 164020020
5-Ethyl-6-(1-fluoroethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 174163163
5-beta,8-beta-Epoxy-3,5,8,8a-tetrahydro-1H-2-benzopyran
CID 561602
2-Methyl-2,3,3a,7a-tetrahydro-1-benzofuran
CID 12614934

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene?
The IUPAC name of 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene (CID 167381007) is 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene.
What is the SMILES notation for 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene?
The canonical SMILES for 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene is CC1=C(F)C=CC2C3C=CC(O3)C12.
What is the InChIKey of 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene?
The InChIKey is GOBQDMUKVDXCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-6-8(12)3-2-7-9-4-5-10(13-9)11(6)7/h2-5,7,9-11H,1H3.
What are the key properties of 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene?
4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene has a molecular weight of 178.21 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-11-oxatricyclo[6.2.1.02,7]undeca-3,5,9-triene is sourced from PubChem (CID 167381007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).